ACCESSION: MSBNK-Athens_Univ-AU115405
RECORD_TITLE: Niflumic acid; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1154
CH$NAME: Niflumic acid
CH$NAME: 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H9F3N2O2
CH$EXACT_MASS: 282.0616122
CH$SMILES: c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F
CH$IUPAC: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
CH$LINK: CAS
4394-00-7
CH$LINK: KEGG
C13698
CH$LINK: PUBCHEM
CID:4488
CH$LINK: INCHIKEY
JZFPYUNJRRFVQU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4333
CH$LINK: COMPTOX
DTXSID1023368
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 283.0591
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0689
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-014j-0960000000-b837ec0e3f19a1b86316
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0145 C5H2FN2O+ 3 125.0146 -0.14
140.0437 C8H6F2+ 3 140.0432 3.27
141.0506 C8H7F2+ 4 141.051 -2.73
145.0198 C8H2FN2+ 4 145.0197 0.68
146.0233 C7[13]CH2FN2+ 1 146.0236 -1.66
167.0519 C9H8FO2+ 4 167.0503 9.66
168.0613 C9H8F2N+ 4 168.0619 -3.99
169.0643 C8[13]CH8F2N+ 1 169.0658 -9.32
170.0327 C9H5F3+ 5 170.0338 -6.16
183.0343 C11H4FN2+ 6 183.0353 -5.5
188.0425 C12H6F2+ 5 188.0432 -3.87
190.039 C11H7FO2+ 4 190.0425 -18.31
191.0391 C10H6FNO2+ 5 191.0377 7.04
195.0475 C13H6FN+ 5 195.0479 -2.04
196.0564 C10H8F2NO+ 6 196.0568 -2.22
197.0443 C10H6F3N+ 6 197.0447 -1.98
198.0119 C12H3FO2+ 3 198.0112 3.69
198.0478 C13H7FO+ 6 198.0475 1.38
215.0537 C13H7F2N+ 4 215.0541 -1.86
216.0419 C10H7F3O2+ 5 216.0393 12.36
217.049 C10H8F3O2+ 5 217.0471 8.86
218.0525 C9[13]CH8F3O2+ 1 218.051 6.93
219.0382 C8H6F3N2O2+ 3 219.0376 2.96
225.0384 C11H6F3NO+ 3 225.0396 -5.26
236.0479 C13H7F3O+ 4 236.0444 14.93
237.0543 C13H8F3O+ 4 237.0522 8.96
238.0387 C11H5F3N2O+ 2 238.0348 16.02
238.0582 C13H9F3O+ 3 238.06 -7.48
245.0473 C13H7F2N2O+ 1 245.0521 -319.59
246.052 C12[13]CH7F2N2O+ 1 246.056 -16.26
263.059 C13H9F2N2O2+ 1 263.0627 -14.07
264.047 C13H7F3N2O+ 1 264.0505 -13.26
265.0537 C13H8F3N2O+ 1 265.0583 -17.36
266.0576 C12[13]CH8F3N2O+ 1 266.0622 -17.29
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
125.0145 1592 68
140.0437 832 35
141.0506 1384 59
145.0198 23168 999
146.0233 1288 55
167.0519 1500 64
168.0613 16560 714
169.0643 1816 78
170.0327 756 32
183.0343 628 27
188.0425 392 16
190.039 2588 111
191.0391 456 19
195.0475 720 31
196.0564 5036 217
197.0443 3764 162
198.0119 380 16
198.0478 960 41
215.0537 432 18
216.0419 556 23
217.049 17188 741
218.0525 1808 77
219.0382 524 22
225.0384 444 19
236.0479 1136 48
237.0543 2088 90
238.0387 872 37
238.0582 384 16
245.0473 10268 442
246.052 1620 69
263.059 336 14
264.047 924 39
265.0537 8728 376
266.0576 1112 47
//
